1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 101581
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1(c(cn(n1)C)C(=O)Cl)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C6H4ClF3N2O/c1-12-2-3(5(7)13)4(11-12)6(8,9)10/h2H,1H3
• InChIKey: KFKVECZQALNWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
• Synonyms: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 126674-98-4
• MDL Number: MFCD04115394
• PubChem SID: 162087125
• PubChem CID: 2794581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8557171
• LogD (pH = 7.4): 1.8557172
• Log P: 1.8557172
• Molar Refractivity: 51.6778 cm^3
• Polarizability: 14.334206 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%